Computer simulations of the electronic and vibrational properties of superconducting compounds with AlB$_2$ prototype structure

• Grant number: 13/16587-0
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: October 01, 2013
• End date: June 30, 2016
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Durval Rodrigues Junior
• Grantee: Antonio Lucas Rigotti Manesco
• Host Institution: Escola de Engenharia de Lorena (EEL). Universidade de São Paulo (USP). Lorena , SP, Brazil

Abstract

The present scientific initiation project aims to investigate the electronic and phononic properties of superconducting compounds with prototype structure AlB$_2$, specially MgB$_2$, by computer simulations. The simulations will be performed using mainly the software Quantum ESPRESSO and the results will be analyzed, looking for comparisons with experimental data obtained in the literature and by the research group in which the student participate. The computer simulations to be performed will provide electronic band structures, electronic density of states, Fermi surfaces and phonon dispersions for comparisons with data obtained by measurements of resistivity and specific heat a low temperatures, Hall effect and Raman spectroscopy. This is an embracing work, that will provide important knowledge for the student in the development of future activities in the institution. By the relevance of the work, there is no doubts that the student will be able to develop a postgraduate work in a PhD level, after his graduation. (AU)